(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C25H31N3O4S — CID 125432884

About (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 125432884) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 125432884
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
• SMILES: COc1ccc(CN2CCN(C(=O)C[C@@H](c3ccsc3)n3cccc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C25H31N3O4S/c1-30-22-7-6-19(24(31-2)25(22)32-3)17-26-11-13-28(14-12-26)23(29)16-21(20-8-15-33-18-20)27-9-4-5-10-27/h4-10,15,18,21H,11-14,16-17H2,1-3H3/t21-/m0/s1
• InChIKey: SDOZKGQQZNJRTK-NRFANRHFSA-N
• XLogP: 3.90
• TPSA: 56.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 125432884) is (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN(C(=O)C[C@@H](c3ccsc3)n3cccc3)CC2)c(OC)c1OC.

What is the InChIKey of (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The InChIKey is SDOZKGQQZNJRTK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-30-22-7-6-19(24(31-2)25(22)32-3)17-26-11-13-28(14-12-26)23(29)16-21(20-8-15-33-18-20)27-9-4-5-10-27/h4-10,15,18,21H,11-14,16-17H2,1-3H3/t21-/m0/s1.

What are the key properties of (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 469.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 125432884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).